2-(piperidin-3-yl)ethan-1-ol hydrochloride

• ChemBase ID: 270782
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: N1CC(CCO)CCC1.Cl
• Canonical SMILES: OCCC1CCCNC1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c9-5-3-7-2-1-4-8-6-7;/h7-9H,1-6H2;1H
• InChIKey: JPWLRMLPKPPHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethanol hydrochloride
• Synonyms: 2-(piperidin-3-yl)ethan-1-ol hydrochloride; 2-(3-Piperidyl)ethanol Hydrochloride

Database IDs

• CAS Number: 16780-04-4
• MDL Number: MFCD14583117
• PubChem SID: 164326692
• PubChem CID: 50988804

CALCULATED PROPERTIES

• Acid pKa: 15.963516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1964428
• LogD (pH = 7.4): -2.628458
• Log P: 0.030350534
• Molar Refractivity: 37.8367 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.0040

Product Information

• Purity: 95%; 97%